3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

• ChemBase ID: 273307
• Molecular Formular: C12H11F3O2
• Molecular Mass: 244.2097496
• Monoisotopic Mass: 244.07111425
• SMILES: C(c1ccc(C2CC(C(=O)O)C2)cc1)(F)(F)F
• Canonical SMILES: OC(=O)C1CC(C1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H11F3O2/c13-12(14,15)10-3-1-7(2-4-10)8-5-9(6-8)11(16)17/h1-4,8-9H,5-6H2,(H,16,17)
• InChIKey: FAIXZJSJPCRBSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
• IUPAC Traditional name: 3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
• Synonyms: 3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

Database IDs

• MDL Number: MFCD17296234
• PubChem SID: 164329217
• PubChem CID: 52333029

CALCULATED PROPERTIES

• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.1064734
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8921247
• LogD (pH = 7.4): 0.20483224
• Log P: 3.2996907
• Molar Refractivity: 55.2612 cm^3
• Polarizability: 20.523 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.01

Product Information

• Purity: 95%